Computer simulation of liquids
Computer simulation of liquids
Protein Explorer: A Petaflops Special-Purpose Computer System for Molecular Dynamics Simulations
Proceedings of the 2003 ACM/IEEE conference on Supercomputing
GPU accelerated molecular dynamics simulation of thermal conductivities
Journal of Computational Physics
Anton, a special-purpose machine for molecular dynamics simulation
Proceedings of the 34th annual international symposium on Computer architecture
General purpose molecular dynamics simulations fully implemented on graphics processing units
Journal of Computational Physics
Accelerating advanced mri reconstructions on gpus
Proceedings of the 5th conference on Computing frontiers
Gpu gems 3
Journal of Computational Physics
Exploiting hierarchy parallelism for molecular dynamics on a petascale heterogeneous system
Journal of Parallel and Distributed Computing
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Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable through experiment. However, large-scale MD simulations require access to multicore clusters or supercomputers that are not always available to all researchers. Recently, many have begun to explore the power of graphics processing units (GPUs) for various applications, such as MD. We present preliminary results of water simulations carried out on GPUs. We compare the performance gained using a GPU versus the same simulation on a single CPU or multiple CPUs. We also address the use of more accurate double precision arithmetic with the newest GPUs and its cost in performance.